SCHEMBL13401700

SCHEMBL13401700

Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)O

nearest known ligand 0.82

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.82
KMT2A Q03164 4/20 0.82
KDM4E B2RXH2 2/20 0.79
GAA P10253 2/20 0.70
MAPT P10636 2/20 0.66
MEN1 O00255 2/20 0.66
HPGD P15428 1/20 0.66
CRHBP P24387 1/20 0.66
CRHR2 Q13324 1/20 0.66
TDP1 Q9NUW8 1/20 0.66
NPC1 O15118 1/20 0.65
HSD17B10 Q99714 1/20 0.54
PKM P14618 2/20 0.53
POLB P06746 1/20 0.53
TSHR P16473 1/20 0.53
L3MBTL1 Q9Y468 1/20 0.52

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL19334382 0.90 KMT2A (0.67) ALDH1A1KMT2AKDM4EGAAMAPT
SCHEMBL4204174 0.74 ALDH1A1 (0.72) ALDH1A1KMT2AGAAMAPTMEN1
SCHEMBL11755910 0.70 LMNA (0.58) ALDH1A1KMT2AKDM4EGAAMAPT
SCHEMBL27631985 0.70 ALDH1A1 (0.52) ALDH1A1KMT2AKDM4EGAAMAPT
SCHEMBL4206060 0.68 CDC25A (0.67) ALDH1A1KMT2AGAAMAPTMEN1
SCHEMBL6404317 0.68 ALDH1A1 (0.64) ALDH1A1KMT2AKDM4EMAPTHPGD
SCHEMBL16409996 0.67 SIRT2 (1.00) ALDH1A1KMT2AGAAMAPTMEN1
SCHEMBL6407491 0.67 PKM (0.60) ALDH1A1KMT2AKDM4EGAATDP1
SCHEMBL6404136 0.67 KMT2A (0.64) ALDH1A1KMT2AGAAMAPTMEN1
SCHEMBL4200737 0.67 ALDH1A1 (0.73) ALDH1A1KMT2AKDM4EGAAMAPT

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9757375-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2017-09-12 US disclosed
US-9757375-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2017-09-12 US disclosed
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-11-05 US disclosed
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-11-05 US disclosed
US-9073896-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2015-07-07 US disclosed
US-9073896-B2 Compounds that inhibit human DNA ligases and methods of treating cancer UNIVERSITY OF MARYLAND, BALTIMORE (US) 2015-07-07 US disclosed
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-04-24 US disclosed
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2014-04-24 US disclosed
US-8445537-B2 Compounds that inhibit human DNA ligases and methods of treating cancer STC.UNM (US) 2013-05-21 US disclosed
US-8445537-B2 Compounds that inhibit human DNA ligases and methods of treating cancer STC.UNM (US) 2013-05-21 US disclosed
US-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-04-22 US disclosed
US-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-04-22 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100099683-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 ALDH1A1 2436/4885KMT2A 1608/4885KDM4E 1696/4885
US-20150313898-A1 COMPOUNDS THAT INHIBIT HUMAN DNA LIGASES AND METHODS OF TREATING CANCER LIG1, LIG4, LIG3 ALDH1A1 2436/4885KMT2A 1608/4885KDM4E 1696/4885
US-20140113891-A1 Compounds that inhibit human DNA ligases and methods of treating cancer LIG1, LIG4, LIG3 ALDH1A1 2436/4885KMT2A 1608/4885KDM4E 1696/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.